(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one

• ChemBase编号: 304216
• 分子式: C30H48O7
• 平均质量: 520.69792
• 单一同位素质量: 520.34000388
• SMILES: [C@H]1([C@@H](C[C@@H]2[C@](C1)([C@@H]1C(=CC2=O)[C@]2([C@](CC1)([C@H](CC2)[C@@]1([C@@H](CCC(C)(C)O)OC(O1)(C)C)C)C)O)C)O)O
• Canonical SMILES: O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@]1(C)OC(O[C@@H]1CCC(O)(C)C)(C)C)C
• InChI: InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1
• InChIKey: GXNNYSDWRVKVJY-VUYJMULXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• IUPAC传统名: (1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-8-one
• 别名: 20-Hydroxyecdysone 20,22-acetonide; Ecdysterone 20,22-monoacetonide

登记号

• CAS号: 22798-96-5

理论计算性质

• Acid pKa: 13.52061
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.3122869
• LogD (pH = 7.4): 2.3122864
• Log P: 2.3122869
• 摩尔折射率: 141.0828 cm^3
• 极化性: 56.06124 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder